4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol

C26H32FN5O3S — CID 58603670

IUPAC4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(S(C)(=O)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O3S/c1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-24(33)25(13-19)36(3,34)35/h4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31)/t17-,18-/m0/s1
InChIKeyLQPWRZRBJGQSEJ-ROUUACIJSA-N
MW513.64 g/mol
LogP3.23
Rot. Bonds8

About 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol

4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol (PubChem CID 58603670) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol.

Molecular Properties

Compound Name4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol
PubChem CID58603670
Molecular FormulaC26H32FN5O3S
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC Name4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(S(C)(=O)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O3S/c1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-24(33)25(13-19)36(3,34)35/h4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31)/t17-,18-/m0/s1
InChIKeyLQPWRZRBJGQSEJ-ROUUACIJSA-N
XLogP3.23
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol?
The IUPAC name of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol (CID 58603670) is 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol.
What is the SMILES notation for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol?
The canonical SMILES for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(S(C)(=O)=O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol?
The InChIKey is LQPWRZRBJGQSEJ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-24(33)25(13-19)36(3,34)35/h4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31)/t17-,18-/m0/s1.
What are the key properties of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol?
4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol has a molecular weight of 513.64 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfonylphenol is sourced from PubChem (CID 58603670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).